2001
DOI: 10.1103/physrevb.63.125123
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L2,3x-ray absorption spectroscopy and multiplet calculations forKMF

Abstract: The electronic structures of nickel and copper have been studied for KM F 3 and K 2 NaM F 6 compounds by x-ray absorption spectroscopy at the Ni and Cu L 2,3 edges in order to characterize the M -F chemical bond. The spectral features have been interpreted based on the mixing of two ground-state configurations ͉3d n ͘ ϩ͉3d nϩ1 ͘L. Multiplet calculations were used to simulate each spectrum in order to quantify the charge transfer from fluorine to the transition metal yielding a 40% ground-state contribution of … Show more

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Cited by 18 publications
(11 citation statements)
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“…Increasing ⌬ i from 2 to 4 eV shifts the satellite peak by only 0.5 eV. As mentioned by Nadai et al, 31 the weak influence of the charge-transfer energy is particularly effective if a truncated basis is used ͑addition of more configurations, such as d 2 L គ 2 and d 3 L គ 3 , may change this͒. With this choice of energy set ͑U dd = 5 eV, U pd = 8 eV, and ⌬ i =4 eV͒, the driving-force parameter controlling the energy position and shape of the satellite peaks are the hybridization strengths.…”
Section: Referencementioning
confidence: 65%
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“…Increasing ⌬ i from 2 to 4 eV shifts the satellite peak by only 0.5 eV. As mentioned by Nadai et al, 31 the weak influence of the charge-transfer energy is particularly effective if a truncated basis is used ͑addition of more configurations, such as d 2 L គ 2 and d 3 L គ 3 , may change this͒. With this choice of energy set ͑U dd = 5 eV, U pd = 8 eV, and ⌬ i =4 eV͒, the driving-force parameter controlling the energy position and shape of the satellite peaks are the hybridization strengths.…”
Section: Referencementioning
confidence: 65%
“…Details of the calculation techniques can be found in references. 13,[28][29][30][31] The difference U dd − U pd is important since it relates to the charge-transfer energy in the final state ⌬ f = E͑c គd n+1 L គ ͒ − E͑c គd n ͒, where c គ denotes the Ti 2p core hole, through the estimation ⌬ f = ⌬ i − ͑U pd − U dd ͒. 28 The intensity of the charge-transfer excitations with respect to the main peak are indeed related to the difference in energy between ⌬ i and ⌬ f ͑for ⌬ i = ⌬ f , no satellite peaks should be observed in the EELS spectrum 13 ͒.…”
Section: B Ti L 23 Charge-transfer Satellitesmentioning
confidence: 99%
“…One can continue with this procedure and add 3d N+2 L 2 configuration, etc. In many cases two configurations will be enough to explain the spectral shapes, but in particular for high valence states it can be important to include more configurations [36,37]. As far as X-ray absorption and X-ray emission is concerned, the consequences for the calculations are the replacement of 3d N with 3d N + 3d N+1 L plus the corresponding changes in the final state.…”
Section: The X-ray Absorption Spectrum With Charge Transfer Effectsmentioning
confidence: 99%
“…The accuracy of this method is worthwhile to predict the pressure coefficient for those peaks whose pressure coefficients could not be measured due to experimental impediments. The present spectroscopic results enable us to determine the 10Dq dependence on R Ni−F from the KNiF 3 bulk modulus K 0 = 84(1) GPa, derived from acoustic measurements [18,19], and compare it with those obtained by DFT methods [9,14,15,17]. On the basis of potential law dependence of 10Dq with R Ni-F as 10Dq = CR −n Ni-F , we can obtain the exponent of this potential law from the pressure dependence of 10Dq:…”
Section: ∂E [ 1 Eg(d)] ∂Pmentioning
confidence: 83%
“…In addition, some * Corresponding author: rodriguf@unican.es weak absorption peaks appearing below the band gap in the UV range have been assigned either to SE or to double excitation (DE) transitions but their assignment still remains unclear [7,11]. Besides, KNiF 3 has been taken together with other fluoroperovskites KBF 3 as a prototype system to check the suitability of DFT methods to calculate structural properties mainly related to the equation of state and elastic constants [9,10,[12][13][14][15][16]. In spite of it, different values of the bulk modulus ranging from 60 to 115 GPa have been recently reported in KNiF 3 [9,10,17,18], showing important discrepancies with the experimental value derived from acoustic measurements of K 0 = 84 GPa [18,19].…”
Section: Introductionmentioning
confidence: 99%